5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 618037
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(n[nH]c(c1)C)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C17H17N5O2/c1-11-5-6-14(10-19-11)24-17-13(4-3-7-18-17)9-20-16(23)15-8-12(2)21-22-15/h3-8,10H,9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: SRIUNIQJCPYEAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• 别名: 5-methyl-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.006072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3154007
• LogD (pH = 7.4): 1.4493074
• Log P: 1.4524009
• 摩尔折射率: 89.9428 cm^3
• 极化性: 33.491558 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -5.23
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5